2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide

C18H32IN3O2 — CID 111942610

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCCCC(C)C.I
InChIInChI=1S/C18H31N3O2.HI/c1-6-19-18(20-12-8-9-14(2)3)21-13-15-10-7-11-16(22-4)17(15)23-5;/h7,10-11,14H,6,8-9,12-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyPTSCZOQTSSTITE-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.81
Rot. Bonds9

About 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide (PubChem CID 111942610) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
PubChem CID111942610
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCCCC(C)C.I
InChIInChI=1S/C18H31N3O2.HI/c1-6-19-18(20-12-8-9-14(2)3)21-13-15-10-7-11-16(22-4)17(15)23-5;/h7,10-11,14H,6,8-9,12-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyPTSCZOQTSSTITE-UHFFFAOYSA-N
XLogP3.81
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide
CID 111986218
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404924
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665648
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905918
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
CID 111636692
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006712
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111683323
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605560
2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574255
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264774
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580167
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147758

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide (CID 111942610) is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC)NCCCC(C)C.I.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide?
The InChIKey is PTSCZOQTSSTITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-6-19-18(20-12-8-9-14(2)3)21-13-15-10-7-11-16(22-4)17(15)23-5;/h7,10-11,14H,6,8-9,12-13H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide?
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111942610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).